GENERAL INFO

Title: 000227127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.869734233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 6.9631 -0.0088 7.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7735 -106.7835 -113.7268 -5.4884 -0.0170 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -870.869737968 Eh
Zero-point correction 0.232460 Eh
Thermal correction to Energy 0.249132 Eh
Thermal correction to Enthalpy 0.250076 Eh
Thermal correction to Gibbs Free Energy 0.186037 Eh
Sum of electronic and zero-point Energies -870.637278 Eh
Sum of electronic and thermal Energies -870.620606 Eh
Sum of electronic and thermal Enthalpies -870.619662 Eh
Sum of electronic and thermal Free Energies -870.683701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3191 -6.9464 0.0005 7.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3424 -106.9156 -113.7269 -6.4587 -0.0048 -0.0028

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